Density Functional Theory: Prof GM Bhuiyan, Dhaka University
Density Functional Theory (DFT) is a quantum mechanical modelling method used to investigate the electronic structure of many-body systems, particularly atoms, molecules, and condensed matter. DFT simplifies the complex many-electron problem by using functionals of the electron density rather than the wave function, which significantly reduces computational cost while maintaining a high level of accuracy. The theory is grounded in the Hohenberg-Kohn theorems, which establish that the ground state properties of a system are uniquely determined by its electron density. Widely applied in chemistry, physics, and materials science, DFT provides insights into molecular bonding, reaction mechanisms, and material properties, making it a powerful tool in both theoretical research and practical applications.